Investigations of electronic and nonlinear optical properties of single alkali metal adsorbed graphene, graphyne and graphdiyne systems by first-principles calculations

Abstract

Novel carbon-based nonlinear optical (NLO) materials were designed by doping single alkali metal atoms into the surface of graphdiyne (GDY), rather than graphene and graphyne, because AM@GDY (AM = Li, Na, K) possesses an exceptionally high first hyperpolarizability (βtot), especially in the case of K@GDY.

Effects of the atomic number of alkali atom and pore size of graphyne on the second‐order nonlinear optical response of superalkali salts of graphynesOM3+@GYs−(M = Li, Na, and K)

“…Becke's three‐parameter hybrid exchange functional with the Lee‐Yang‐Parr correlation functional (B3LYP) was reported to perform well for the calculation of alkali metal‐adsorbed GDY structures. [ 34,35 ] In this work, the optimization and frequency analysis for all the geometrical structures were performed at the B3LYP/6‐31 + G(d) level. The structures of OM 3 @GDY (M = Li and K), along with the bond distances, are presented in Figure S1 in the Supporting Information.…”

“…[ 33 ] Very recently, Li et al designed a variety of promising novel GDY‐based NLO materials. [ 34–37 ] Instead of replacing the hydrogen of GDY with an alkali metal atom, [ 33 ] Li et al theoretically confirms that alkali atom doping is a viable approach to increase the β 0 value of GDY. [ 34,35 ] Besides, superalkaline‐earth metal M 3 F (M = Li, Na, and K) and superalkali Li 3 NM, M 2 X, M 3 O, and M 3 S (M = Li, Na, K, and X = F, Cl, Br) can also be adsorbed on the GDY surface to produce new complexes with large β 0 values.…”

“…[ 34–37 ] Instead of replacing the hydrogen of GDY with an alkali metal atom, [ 33 ] Li et al theoretically confirms that alkali atom doping is a viable approach to increase the β 0 value of GDY. [ 34,35 ] Besides, superalkaline‐earth metal M 3 F (M = Li, Na, and K) and superalkali Li 3 NM, M 2 X, M 3 O, and M 3 S (M = Li, Na, K, and X = F, Cl, Br) can also be adsorbed on the GDY surface to produce new complexes with large β 0 values. [ 36–40 ] Thus, the GDY and superalkaline‐earth metal/superalkali would be a good combination for designing novel NLO materials.…”

Effects of the Atomic Number of Alkali Atom and Pore Size of Graphyne on the Second Order Nonlinear Optical Response of Superalkali Salts of Graphynes OM3+@GYs– (M = Li, Na, and K)

“…The Becke's three-parameter hybrid exchange functional with the Lee-Yang-Parr correlation functional (B3LYP) was reported to perform well for the calculation of alkali metal-adsorbed graphdiyne structures. 32,33 In this work, the optimization and frequency analysis for all the geometrical structures were performed at the B3LYP/6-31+G(d) level. Merz-Kollman (MK) charges, 45 vertical ionization potentials (VIP), and interaction energies (E int ) of the superalkali-doped graphynes were evaluated at the same level based on the optimized geometries.…”

“…[32][33][34][35] Instead of replacing hydrogen of GDY with alkali metal atom, 31 Li et al theoretically confirms that alkali atom doping is a viable approach to increase the β 0 value of GDY. 32,33 Besides, superalkaline-earth metal M 3 F (M = Li, Na, and K), and superalkali Li 3 NM and M 2 X (M = Li, Na, K and X = F, Cl, Br) can also be adsorbed on the GDY surface, respectively, to produce new complexes with largeβ 0 values. [34][35][36] Thus, the GDY and superalkaline-earth metal/superalkali would be a good combination for designing novel NLO materials.…”